N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase ID: 832834
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-22-21-23-15-18(16-24-21)20(26)25(19-12-6-7-13-19)14-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16,19H,2,6-7,12-14H2,1H3,(H,22,23,24)
• InChIKey: MISYCSOWAGRJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• Synonyms: N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.409033
• LogD (pH = 7.4): 3.409118
• Log P: 3.409119
• Molar Refractivity: 103.1402 cm^3
• Polarizability: 38.687817 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.39
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7